2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 196332
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)N)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)N)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H21NO6/c1-2-13-8-15-19(10-18(13)29-12-21(23)24)28-11-16(22(15)25)14-4-5-17-20(9-14)27-7-3-6-26-17/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,24)
• InChIKey: UPADHAAFJIWARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164252242
• PubChem CID: 1304273

理论计算性质

• Acid pKa: 14.96729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.38202
• LogD (pH = 7.4): 2.38202
• Log P: 2.38202
• 摩尔折射率: 105.5752 cm^3
• 极化性: 40.620747 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds